NAV

(2s,3r)-1-Amino-2-Methylbutane-2,3-Diol

Identification

Generic Name
(2s,3r)-1-Amino-2-Methylbutane-2,3-Diol
DrugBank Accession Number
DB02847
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 119.1622
Monoisotopic: 119.094628665
Chemical Formula
C5H13NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1,3-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C3 atom.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
1,3-aminoalcohols
Alternative Parents
Tertiary alcohols / Secondary alcohols / 1,2-diols / 1,2-aminoalcohols / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
1,2-aminoalcohol / 1,2-diol / 1,3-aminoalcohol / Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Organopnictogen compound / Primary aliphatic amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CNLUNMTZBAHKFI-UHNVWZDZSA-N
InChI
InChI=1S/C5H13NO2/c1-4(7)5(2,8)3-6/h4,7-8H,3,6H2,1-2H3/t4-,5+/m1/s1
IUPAC Name
(2S,3R)-1-amino-2-methylbutane-2,3-diol
SMILES
[H][C@](C)(O)[C@@](C)(O)CN

References

General References
Not Available
PubChem Compound
445278
PubChem Substance
46504694
ChemSpider
392962
PDBe Ligand
TSI

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility585.0 mg/mLALOGPS
logP-0.93ALOGPS
logP-1.2Chemaxon
logS0.69ALOGPS
pKa (Strongest Acidic)13.61Chemaxon
pKa (Strongest Basic)9.27Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area66.48 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity31.23 m3·mol-1Chemaxon
Polarizability12.84 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9647
Blood Brain Barrier+0.5192
Caco-2 permeable-0.6553
P-glycoprotein substrateNon-substrate0.5489
P-glycoprotein inhibitor INon-inhibitor0.8693
P-glycoprotein inhibitor IINon-inhibitor0.9248
Renal organic cation transporterNon-inhibitor0.9424
CYP450 2C9 substrateNon-substrate0.8754
CYP450 2D6 substrateNon-substrate0.6706
CYP450 3A4 substrateNon-substrate0.7251
CYP450 1A2 substrateNon-inhibitor0.881
CYP450 2C9 inhibitorNon-inhibitor0.9188
CYP450 2D6 inhibitorNon-inhibitor0.8585
CYP450 2C19 inhibitorNon-inhibitor0.9089
CYP450 3A4 inhibitorNon-inhibitor0.9434
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9524
Ames testNon AMES toxic0.7656
CarcinogenicityNon-carcinogens0.7069
BiodegradationNot ready biodegradable0.677
Rat acute toxicity1.4865 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9807
hERG inhibition (predictor II)Non-inhibitor0.853
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0089-9000000000-6ce29541ed6fb0e99a5b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0019-9100000000-2aa41548891e7e0c2e53
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1900000000-de659de8a5014228d263
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-160447e29a829f8ce405
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-9700000000-9412742d5651c59ca9ed
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-0cf74652ed42fc974aa1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-4a172f188694802ba8ad
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-127.47567
predicted
DeepCCS 1.0 (2019)
[M+H]+129.79095
predicted
DeepCCS 1.0 (2019)
[M+Na]+136.04504
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52